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CHEMBLOCK-ZINC00033415

 MMsINC code: MMs00486216
Type: Neutral
Formula: C12H14INO3
SMILES:   Ic1cc(C(O)=O)c(NC(=O)CC(C)C)cc1
InChI:   InChI=1/C12H14INO3/c1-7(2)5-11(15)14-10-4-3-8(13)6-9(10)12(16)17/h3-4,6-7H,5H2,1-2H3,(H,14,15)(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.4184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.152 g/mol  logS: -3.78746  SlogP: 2.974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059003  Sterimol/B1: 2.55821  Sterimol/B2: 3.92616  Sterimol/B3: 4.71157
  Sterimol/B4: 5.13295  Sterimol/L: 15.0603 
 
 Surface and Volume Properties
  Accessible surface: 488.048  Positive charged surface: 256.503  Negative charged surface: 231.545  Volume: 248.875
  Hydrophobic surface: 336.885  Hydrophilic surface: 151.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00486217
CHEMBLOCK-ZINC00033415